CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method-Reference-Cited by-同舟云学术

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

Published:2020-02-28 Issue:4 Volume:16 Page:2340-2354
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Levine Daniel S.¹²^ORCID,Hait Diptarka¹²^ORCID,Tubman Norm M.³^ORCID,Lehtola Susi²^ORCID,Whaley K. Birgitta¹²,Head-Gordon Martin¹²^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory Berkeley, Berkeley, California 94720, United States

3. Quantum Artificial Intelligence Lab (QuAIL), Exploration Technology Directorate, NASA Ames Research Center, Moffett Field, California 94035, United States

Funder

Air Force Research Laboratory

Basic Energy Sciences

Academy of Finland

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01255

Reference89 articles.

1. Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site

2. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

3. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

4. Energy decomposition analysis of single bonds within Kohn–Sham density functional theory

5. The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches

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